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On the need for an international effort to capture, share and use crystallization screening data.
Newman J, Bolton EE, Müller-Dieckmann J, Fazio VJ, Gallagher DT, Lovell D, Luft JR, Peat TS, Ratcliffe D, Sayle RA, Snell EH, Taylor K, Vallotton P, Velanker S, von Delft F. Newman J, et al. Among authors: bolton ee. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012 Mar 1;68(Pt 3):253-8. doi: 10.1107/S1744309112002618. Epub 2012 Feb 15. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012. PMID: 22442216 Free PMC article.
Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop.
Adams PD, Aertgeerts K, Bauer C, Bell JA, Berman HM, Bhat TN, Blaney JM, Bolton E, Bricogne G, Brown D, Burley SK, Case DA, Clark KL, Darden T, Emsley P, Feher VA, Feng Z, Groom CR, Harris SF, Hendle J, Holder T, Joachimiak A, Kleywegt GJ, Krojer T, Marcotrigiano J, Mark AE, Markley JL, Miller M, Minor W, Montelione GT, Murshudov G, Nakagawa A, Nakamura H, Nicholls A, Nicklaus M, Nolte RT, Padyana AK, Peishoff CE, Pieniazek S, Read RJ, Shao C, Sheriff S, Smart O, Soisson S, Spurlino J, Stouch T, Svobodova R, Tempel W, Terwilliger TC, Tronrud D, Velankar S, Ward SC, Warren GL, Westbrook JD, Williams P, Yang H, Young J. Adams PD, et al. Structure. 2016 Apr 5;24(4):502-508. doi: 10.1016/j.str.2016.02.017. Structure. 2016. PMID: 27050687 Free PMC article.
Cataloging natural sialic acids and other nonulosonic acids (NulOs), and their representation using the Symbol Nomenclature for Glycans.
Lewis AL, Toukach P, Bolton E, Chen X, Frank M, Lütteke T, Knirel Y, Schoenhofen I, Varki A, Vinogradov E, Woods RJ, Zachara N, Zhang J, Kamerling JP, Neelamegham S; SNFG Discussion Group. Lewis AL, et al. Glycobiology. 2023 Mar 6;33(2):99-103. doi: 10.1093/glycob/cwac072. Glycobiology. 2023. PMID: 36648443 Free PMC article.
PubChem structure-activity relationship (SAR) clusters.
Kim S, Han L, Yu B, Hähnke VD, Bolton EE, Bryant SH. Kim S, et al. Among authors: bolton ee. J Cheminform. 2015 Jul 7;7:33. doi: 10.1186/s13321-015-0070-x. eCollection 2015. J Cheminform. 2015. PMID: 26150895 Free PMC article.
The PubChem chemical structure sketcher.
Ihlenfeldt WD, Bolton EE, Bryant SH. Ihlenfeldt WD, et al. Among authors: bolton ee. J Cheminform. 2009 Dec 17;1(1):20. doi: 10.1186/1758-2946-1-20. J Cheminform. 2009. PMID: 20298522 Free PMC article.
PubChem3D: Conformer generation.
Bolton EE, Kim S, Bryant SH. Bolton EE, et al. J Cheminform. 2011 Jan 27;3(1):4. doi: 10.1186/1758-2946-3-4. J Cheminform. 2011. PMID: 21272340 Free PMC article.
PubChem3D: Diversity of shape.
Bolton EE, Kim S, Bryant SH. Bolton EE, et al. J Cheminform. 2011 Mar 21;3:9. doi: 10.1186/1758-2946-3-9. J Cheminform. 2011. PMID: 21418625 Free PMC article.
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